Diethyleneglycolmonobutyletheracetate

Introduction

CAS No. :	124-17-4	MDL No. :	MFCD00009458
Formula :	C10H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXQBJTKSVGFQOL-UHFFFAOYSA-N
M.W :	204.26	Pubchem ID :	31288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.64
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	15.5 mg/ml ; 0.0758 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.11 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.443 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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